A Computational Study of Adducts Between Atomic Chlorine and Carbon Dioxide, Carbonyl Sulfide and Carbon Disulfide

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Article on a computational study of adducts between atomic chlorine and carbon dioxide, carbonyl sulfide and carbon disulfide.

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20 p.

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Marshall, Paul November 15, 1991.

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Article on a computational study of adducts between atomic chlorine and carbon dioxide, carbonyl sulfide and carbon disulfide.

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20 p.

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Abstract: The geometries and vibrational frequencies of the adducts ClCO2, ClCOS and ClCS2 were derived at the Hartree-Fock (HF) 3-21G (∗) level. The Ca, structure of ClCO2 corresponds to one C-O bond and one C=O bond. Similarly, Ca, ClCS2 has one C-S and one C=S bond, and ClCOS has one C-S and one C-O bond. Single-point spin-projected fourth-order Møller-Plesset (MP4) 3-21G (∗) calculations at these geometries were used in bond-separation reactions to derive ΔHo0 for adduct formation, which is calculated to be about 39 kJ mol−1 exothermic for ClCOS and ClCS2, but about 39 kJ mol−1 endothermic for ClCO2. The C2v structures for ClCO2 and ClCS2 were also characterized. The geometry of ClCS2 has not been determined experimentally; comparison with an available measured entropy for ClCS2 suggests that the C2v structure is the one formed by addition of Cl to CS2, although the energy relative to the Ca form is not reliably calculated because of instability in the HF wavefunction.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/016612809180022Z

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  • Journal of Molecular Structure: THEOCHEM, 1991, Amsterdam: Elsevier Science Ltd., pp. 309-319

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  • Publication Title: Journal of Molecular Structure: THEOCHEM
  • Volume: 236
  • Issue: 3-4
  • Page Start: 309
  • Page End: 319
  • Peer Reviewed: Yes

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  • November 15, 1991

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  • Oct. 2, 2015, 9:40 a.m.

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Marshall, Paul. A Computational Study of Adducts Between Atomic Chlorine and Carbon Dioxide, Carbonyl Sulfide and Carbon Disulfide, article, November 15, 1991; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725816/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.